Born-Mayer-Type Interatomic Potential for Neutral Ground-State Atoms with<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Z</mml:mi><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mn/></mml:math>to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Z</mml:mi><mml:mo>=</mml:mo><mml:mn>105</mml:mn><mml:mn/></mml:math>

Abstract

Born-Mayer parameters are given which permit, with good accuracy (to within 6%), a greatly simplified computation of a previously derived interatomic potential, $U(R)$, based on the Thomas-Fermi-Dirac (TFD) approximation. The numerical values of $A$ and $b$ appearing in $U(R)=A \mathrm{exp}(\ensuremath{-}bR)$ are tabulated in two sets of commonly used units for 104 homonuclear pairs of neutral ground-state atoms having $Z=2$ to $Z=105$. Approximate lower and upper limits of applicability, ${R}_{l}$ and ${R}_{u}$, are also listed, as is the magnitude of the maximum percent error ($\ensuremath{\epsilon}$) for each fit. ${R}_{l}$ is generally $\ensuremath{\sim}1.5{a}_{0}({a}_{0}=0.52917 \AA{})$, while ${R}_{u}\ensuremath{\sim}3.5{a}_{0}$. The effective upper limit probably lies at $\ensuremath{\sim}6\ensuremath{-}8{a}_{0}$. Also, with the aid of the given table and the combining rule ${U}_{12}\ensuremath{\simeq}{({U}_{11}{U}_{22})}^{\frac{1}{2}}$, the interaction energies of a total of 5356 heteronuclear diatoms can readily be obtained.

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Affiliated Institutions

• City College US
• City College of New York US
• City University of New York US

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